Molecule

ID:124742

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c1-10-7-9(13)12-6-8-4-2-3-5-11-8/h2-5,10H,6-7H2,1H3,(H,12,13)
InChIKey
QEJUHTPNAXYQFY-UHFFFAOYSA-N
Canonic Smiles
CNCC(=O)NCc1ccccn1
Isomeric Smiles
C(=O)(NCc1ncccc1)CNC
Calculated Properties
JChem
Acid pKa
13.672649
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.6987967
LogD (pH = 7.4)
-2.1243405
Log P
-0.7098891
Molar Refractivity
49.4304
Polarizability
19.52666
Polar Surface Area
54.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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